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Hamiltonianos excitónicos para calcular espectros de absorción óptica y propiedades optoelectrónicas de agregados y sólidos moleculares
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Hamiltonianos excitónicos para calcular espectros de absorción óptica y propiedades optoelectrónicas de agregados y sólidos moleculares

Article DOI: 10.3791/60598-v • 08:04 min • May 27th, 2020
May 27th, 2020 •
1, 2, 1, 1, 2
1Department of Chemistry and Biochemistry, California State University, East Bay, 2Department of Chemistry and Chemical Biology, University of California, Merced

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Aquí, presentamos un protocolo para parametrizar un Hamiltoniano excitónico de fijación apretada para calcular espectros de absorción óptica y propiedades optoelectrónicas de materiales moleculares a partir de cálculos químicos cuánticos de primeros principios.

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Química Número 159 modelo de exciador modelado multiescala simulaciones numéricas espectros de absorción materiales moleculares optoelectrónica
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